USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 ASN :FLIP amide:sc= -0.748 F(o=-2.2,f=-0.77) USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= -0.0207 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 49:sc= 0.0295 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 150:sc= -1.17 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 3 0.749 7.793 -5.436 1.00 51.12 N ATOM 32 CA LYS A 3 1.435 8.070 -4.185 1.00 53.14 C ATOM 33 C LYS A 3 2.260 9.350 -4.334 1.00 20.21 C ATOM 34 O LYS A 3 2.763 9.646 -5.417 1.00 12.44 O ATOM 35 CB LYS A 3 2.256 6.857 -3.744 1.00 74.44 C ATOM 36 CG LYS A 3 3.466 6.652 -4.658 1.00 11.11 C ATOM 37 CD LYS A 3 3.150 5.650 -5.770 1.00 41.23 C ATOM 38 CE LYS A 3 4.434 5.072 -6.368 1.00 62.21 C ATOM 39 NZ LYS A 3 4.127 3.904 -7.224 1.00 24.35 N ATOM 0 HA LYS A 3 0.715 8.245 -3.386 1.00 53.14 H new ATOM 0 HB2 LYS A 3 2.591 6.995 -2.716 1.00 74.44 H new ATOM 0 HB3 LYS A 3 1.630 5.965 -3.758 1.00 74.44 H new ATOM 0 HG2 LYS A 3 3.761 7.606 -5.096 1.00 11.11 H new ATOM 0 HG3 LYS A 3 4.313 6.295 -4.072 1.00 11.11 H new ATOM 0 HD2 LYS A 3 2.534 4.843 -5.373 1.00 41.23 H new ATOM 0 HD3 LYS A 3 2.569 6.140 -6.551 1.00 41.23 H new ATOM 0 HE2 LYS A 3 4.945 5.836 -6.954 1.00 62.21 H new ATOM 0 HE3 LYS A 3 5.113 4.776 -5.569 1.00 62.21 H new ATOM 0 HZ1 LYS A 3 5.009 3.524 -7.622 1.00 24.35 H new ATOM 0 HZ2 LYS A 3 3.659 3.170 -6.655 1.00 24.35 H new ATOM 0 HZ3 LYS A 3 3.496 4.197 -7.997 1.00 24.35 H new ATOM 52 N TRP A 4 2.374 10.074 -3.230 1.00 71.22 N ATOM 53 CA TRP A 4 3.130 11.315 -3.224 1.00 35.12 C ATOM 54 C TRP A 4 4.301 11.150 -2.253 1.00 54.51 C ATOM 55 O TRP A 4 4.520 10.065 -1.718 1.00 64.11 O ATOM 56 CB TRP A 4 2.230 12.503 -2.879 1.00 15.00 C ATOM 57 CG TRP A 4 1.227 12.220 -1.759 1.00 34.52 C ATOM 58 CD1 TRP A 4 0.160 11.409 -1.792 1.00 21.11 C ATOM 59 CD2 TRP A 4 1.240 12.782 -0.430 1.00 2.22 C ATOM 60 NE1 TRP A 4 -0.512 11.408 -0.587 1.00 31.14 N ATOM 61 CE2 TRP A 4 0.166 12.269 0.268 1.00 12.40 C ATOM 62 CE3 TRP A 4 2.131 13.694 0.163 1.00 1.10 C ATOM 63 CZ2 TRP A 4 -0.118 12.609 1.596 1.00 14.21 C ATOM 64 CZ3 TRP A 4 1.833 14.024 1.491 1.00 63.42 C ATOM 65 CH2 TRP A 4 0.756 13.516 2.207 1.00 14.32 C ATOM 0 H TRP A 4 1.956 9.825 -2.334 1.00 71.22 H new ATOM 0 HA TRP A 4 3.528 11.530 -4.216 1.00 35.12 H new ATOM 0 HB2 TRP A 4 2.856 13.347 -2.588 1.00 15.00 H new ATOM 0 HB3 TRP A 4 1.685 12.804 -3.773 1.00 15.00 H new ATOM 0 HD1 TRP A 4 -0.136 10.829 -2.654 1.00 21.11 H new ATOM 0 HE1 TRP A 4 -1.352 10.874 -0.365 1.00 31.14 H new ATOM 0 HE3 TRP A 4 2.978 14.107 -0.364 1.00 1.10 H new ATOM 0 HZ2 TRP A 4 -0.966 12.194 2.121 1.00 14.21 H new ATOM 0 HZ3 TRP A 4 2.486 14.722 1.994 1.00 63.42 H new ATOM 0 HH2 TRP A 4 0.594 13.820 3.231 1.00 14.32 H new ATOM 76 N THR A 5 5.022 12.244 -2.055 1.00 53.21 N ATOM 77 CA THR A 5 6.165 12.235 -1.158 1.00 72.12 C ATOM 78 C THR A 5 6.144 13.470 -0.255 1.00 61.31 C ATOM 79 O THR A 5 6.391 14.584 -0.715 1.00 33.31 O ATOM 80 CB THR A 5 7.432 12.125 -2.008 1.00 50.14 C ATOM 81 OG1 THR A 5 7.162 12.945 -3.142 1.00 74.00 O ATOM 82 CG2 THR A 5 7.622 10.726 -2.597 1.00 65.14 C ATOM 0 H THR A 5 4.837 13.143 -2.501 1.00 53.21 H new ATOM 0 HA THR A 5 6.133 11.378 -0.485 1.00 72.12 H new ATOM 0 HB THR A 5 8.300 12.384 -1.401 1.00 50.14 H new ATOM 0 HG1 THR A 5 6.818 13.813 -2.844 1.00 74.00 H new ATOM 0 HG21 THR A 5 8.535 10.702 -3.191 1.00 65.14 H new ATOM 0 HG22 THR A 5 7.696 9.998 -1.789 1.00 65.14 H new ATOM 0 HG23 THR A 5 6.770 10.479 -3.231 1.00 65.14 H new ATOM 90 N TYR A 6 5.847 13.230 1.014 1.00 44.52 N ATOM 91 CA TYR A 6 5.791 14.309 1.986 1.00 43.35 C ATOM 92 C TYR A 6 7.116 14.437 2.740 1.00 43.42 C ATOM 93 O TYR A 6 7.789 15.463 2.650 1.00 10.42 O ATOM 94 CB TYR A 6 4.689 13.928 2.976 1.00 63.21 C ATOM 95 CG TYR A 6 4.101 15.116 3.740 1.00 71.50 C ATOM 96 CD1 TYR A 6 3.832 16.297 3.079 1.00 72.43 C ATOM 97 CD2 TYR A 6 3.839 15.006 5.091 1.00 63.13 C ATOM 98 CE1 TYR A 6 3.278 17.414 3.798 1.00 41.51 C ATOM 99 CE2 TYR A 6 3.286 16.124 5.810 1.00 74.20 C ATOM 100 CZ TYR A 6 3.032 17.273 5.128 1.00 23.11 C ATOM 101 OH TYR A 6 2.509 18.329 5.807 1.00 23.33 O ATOM 0 H TYR A 6 5.643 12.305 1.391 1.00 44.52 H new ATOM 0 HA TYR A 6 5.598 15.261 1.492 1.00 43.35 H new ATOM 0 HB2 TYR A 6 3.888 13.424 2.436 1.00 63.21 H new ATOM 0 HB3 TYR A 6 5.090 13.211 3.692 1.00 63.21 H new ATOM 0 HD1 TYR A 6 4.037 16.383 2.022 1.00 72.43 H new ATOM 0 HD2 TYR A 6 4.049 14.082 5.608 1.00 63.13 H new ATOM 0 HE1 TYR A 6 3.062 18.344 3.292 1.00 41.51 H new ATOM 0 HE2 TYR A 6 3.078 16.052 6.867 1.00 74.20 H new ATOM 0 HH TYR A 6 2.385 18.084 6.748 1.00 23.33 H new ATOM 111 N ASN A 7 7.452 13.381 3.466 1.00 53.21 N ATOM 112 CA ASN A 7 8.684 13.363 4.235 1.00 22.32 C ATOM 113 C ASN A 7 9.649 12.347 3.620 1.00 42.32 C ATOM 114 O ASN A 7 10.282 11.574 4.337 1.00 61.44 O ATOM 115 CB ASN A 7 8.423 12.948 5.684 1.00 13.15 C ATOM 116 CG ASN A 7 7.701 14.059 6.451 1.00 62.42 C ATOM 117 OD1 ASN A 7 6.421 14.201 6.120 1.00 3.14 O flip ATOM 118 ND2 ASN A 7 8.269 14.741 7.287 1.00 60.34 N flip ATOM 0 H ASN A 7 6.892 12.531 3.538 1.00 53.21 H new ATOM 0 HA ASN A 7 9.107 14.368 4.218 1.00 22.32 H new ATOM 0 HB2 ASN A 7 7.823 12.039 5.703 1.00 13.15 H new ATOM 0 HB3 ASN A 7 9.368 12.717 6.176 1.00 13.15 H new ATOM 0 HD21 ASN A 7 9.255 14.579 7.493 1.00 60.34 H new ATOM 0 HD22 ASN A 7 7.758 15.473 7.780 1.00 60.34 H new ATOM 125 N GLY A 8 9.731 12.383 2.298 1.00 63.21 N ATOM 126 CA GLY A 8 10.608 11.475 1.578 1.00 44.31 C ATOM 127 C GLY A 8 10.126 10.029 1.707 1.00 24.12 C ATOM 128 O GLY A 8 10.935 9.103 1.752 1.00 51.01 O ATOM 0 H GLY A 8 9.205 13.026 1.707 1.00 63.21 H new ATOM 0 HA2 GLY A 8 10.645 11.757 0.526 1.00 44.31 H new ATOM 0 HA3 GLY A 8 11.623 11.560 1.966 1.00 44.31 H new ATOM 132 N ILE A 9 8.811 9.880 1.763 1.00 21.05 N ATOM 133 CA ILE A 9 8.212 8.562 1.887 1.00 53.03 C ATOM 134 C ILE A 9 6.879 8.541 1.136 1.00 34.42 C ATOM 135 O ILE A 9 6.131 9.517 1.163 1.00 44.32 O ATOM 136 CB ILE A 9 8.095 8.162 3.359 1.00 62.12 C ATOM 137 CG1 ILE A 9 6.893 8.841 4.018 1.00 0.21 C ATOM 138 CG2 ILE A 9 9.398 8.447 4.109 1.00 14.43 C ATOM 139 CD1 ILE A 9 5.861 7.808 4.475 1.00 65.55 C ATOM 0 H ILE A 9 8.143 10.650 1.725 1.00 21.05 H new ATOM 0 HA ILE A 9 8.851 7.808 1.427 1.00 53.03 H new ATOM 0 HB ILE A 9 7.923 7.087 3.409 1.00 62.12 H new ATOM 0 HG12 ILE A 9 7.227 9.429 4.873 1.00 0.21 H new ATOM 0 HG13 ILE A 9 6.432 9.534 3.315 1.00 0.21 H new ATOM 0 HG21 ILE A 9 9.288 8.154 5.153 1.00 14.43 H new ATOM 0 HG22 ILE A 9 10.210 7.879 3.656 1.00 14.43 H new ATOM 0 HG23 ILE A 9 9.625 9.512 4.053 1.00 14.43 H new ATOM 0 HD11 ILE A 9 5.017 8.318 4.940 1.00 65.55 H new ATOM 0 HD12 ILE A 9 5.511 7.238 3.614 1.00 65.55 H new ATOM 0 HD13 ILE A 9 6.318 7.131 5.197 1.00 65.55 H new ATOM 151 N THR A 10 6.621 7.416 0.484 1.00 0.34 N ATOM 152 CA THR A 10 5.391 7.255 -0.272 1.00 60.22 C ATOM 153 C THR A 10 4.218 6.977 0.670 1.00 61.41 C ATOM 154 O THR A 10 4.192 5.951 1.348 1.00 11.15 O ATOM 155 CB THR A 10 5.614 6.150 -1.307 1.00 42.42 C ATOM 156 OG1 THR A 10 5.783 6.854 -2.535 1.00 20.02 O ATOM 157 CG2 THR A 10 4.363 5.299 -1.535 1.00 1.44 C ATOM 0 H THR A 10 7.243 6.608 0.464 1.00 0.34 H new ATOM 0 HA THR A 10 5.130 8.171 -0.803 1.00 60.22 H new ATOM 0 HB THR A 10 6.434 5.509 -0.983 1.00 42.42 H new ATOM 0 HG1 THR A 10 6.375 6.343 -3.126 1.00 20.02 H new ATOM 0 HG21 THR A 10 4.576 4.531 -2.278 1.00 1.44 H new ATOM 0 HG22 THR A 10 4.069 4.826 -0.598 1.00 1.44 H new ATOM 0 HG23 THR A 10 3.551 5.933 -1.892 1.00 1.44 H new ATOM 165 N TYR A 11 3.276 7.908 0.681 1.00 2.33 N ATOM 166 CA TYR A 11 2.103 7.776 1.529 1.00 44.40 C ATOM 167 C TYR A 11 1.017 6.950 0.838 1.00 63.43 C ATOM 168 O TYR A 11 0.999 6.843 -0.388 1.00 13.24 O ATOM 169 CB TYR A 11 1.582 9.197 1.751 1.00 12.42 C ATOM 170 CG TYR A 11 2.200 9.906 2.958 1.00 65.21 C ATOM 171 CD1 TYR A 11 3.547 9.764 3.226 1.00 31.51 C ATOM 172 CD2 TYR A 11 1.412 10.687 3.778 1.00 23.14 C ATOM 173 CE1 TYR A 11 4.129 10.430 4.362 1.00 42.22 C ATOM 174 CE2 TYR A 11 1.995 11.354 4.914 1.00 33.42 C ATOM 175 CZ TYR A 11 3.324 11.192 5.150 1.00 44.42 C ATOM 176 OH TYR A 11 3.874 11.822 6.222 1.00 4.05 O ATOM 0 H TYR A 11 3.301 8.757 0.116 1.00 2.33 H new ATOM 0 HA TYR A 11 2.358 7.273 2.462 1.00 44.40 H new ATOM 0 HB2 TYR A 11 1.777 9.788 0.856 1.00 12.42 H new ATOM 0 HB3 TYR A 11 0.500 9.160 1.879 1.00 12.42 H new ATOM 0 HD1 TYR A 11 4.164 9.153 2.583 1.00 31.51 H new ATOM 0 HD2 TYR A 11 0.358 10.798 3.568 1.00 23.14 H new ATOM 0 HE1 TYR A 11 5.181 10.327 4.583 1.00 42.22 H new ATOM 0 HE2 TYR A 11 1.390 11.969 5.564 1.00 33.42 H new ATOM 0 HH TYR A 11 3.182 12.331 6.693 1.00 4.05 H new ATOM 186 N GLU A 12 0.139 6.385 1.653 1.00 11.34 N ATOM 187 CA GLU A 12 -0.948 5.571 1.136 1.00 43.23 C ATOM 188 C GLU A 12 -2.219 6.411 0.994 1.00 31.44 C ATOM 189 O GLU A 12 -3.097 6.084 0.197 1.00 12.24 O ATOM 190 CB GLU A 12 -1.192 4.352 2.027 1.00 61.22 C ATOM 191 CG GLU A 12 -1.513 4.776 3.461 1.00 15.51 C ATOM 192 CD GLU A 12 -2.029 3.592 4.281 1.00 22.01 C ATOM 193 OE1 GLU A 12 -2.572 2.633 3.712 1.00 42.40 O ATOM 194 OE2 GLU A 12 -1.848 3.690 5.555 1.00 44.44 O ATOM 0 H GLU A 12 0.158 6.475 2.669 1.00 11.34 H new ATOM 0 HA GLU A 12 -0.665 5.206 0.148 1.00 43.23 H new ATOM 0 HB2 GLU A 12 -2.016 3.763 1.625 1.00 61.22 H new ATOM 0 HB3 GLU A 12 -0.310 3.711 2.022 1.00 61.22 H new ATOM 0 HG2 GLU A 12 -0.619 5.186 3.931 1.00 15.51 H new ATOM 0 HG3 GLU A 12 -2.261 5.569 3.451 1.00 15.51 H new ATOM 287 N TYR A 22 -8.823 8.452 11.149 1.00 41.33 N ATOM 288 CA TYR A 22 -8.305 8.101 12.460 1.00 4.31 C ATOM 289 C TYR A 22 -9.300 7.228 13.227 1.00 2.43 C ATOM 290 O TYR A 22 -8.905 6.283 13.908 1.00 35.03 O ATOM 291 CB TYR A 22 -8.121 9.423 13.209 1.00 71.05 C ATOM 292 CG TYR A 22 -9.380 9.911 13.927 1.00 13.05 C ATOM 293 CD1 TYR A 22 -9.854 9.228 15.029 1.00 12.45 C ATOM 294 CD2 TYR A 22 -10.042 11.034 13.474 1.00 34.21 C ATOM 295 CE1 TYR A 22 -11.039 9.688 15.706 1.00 33.32 C ATOM 296 CE2 TYR A 22 -11.228 11.493 14.151 1.00 45.22 C ATOM 297 CZ TYR A 22 -11.667 10.797 15.233 1.00 15.55 C ATOM 298 OH TYR A 22 -12.787 11.231 15.873 1.00 42.34 O ATOM 0 HA TYR A 22 -7.375 7.540 12.367 1.00 4.31 H new ATOM 0 HB2 TYR A 22 -7.320 9.307 13.940 1.00 71.05 H new ATOM 0 HB3 TYR A 22 -7.799 10.188 12.502 1.00 71.05 H new ATOM 0 HD1 TYR A 22 -9.336 8.349 15.383 1.00 12.45 H new ATOM 0 HD2 TYR A 22 -9.671 11.569 12.612 1.00 34.21 H new ATOM 0 HE1 TYR A 22 -11.420 9.164 16.570 1.00 33.32 H new ATOM 0 HE2 TYR A 22 -11.756 12.370 13.807 1.00 45.22 H new ATOM 0 HH TYR A 22 -13.129 12.034 15.426 1.00 42.34 H new ATOM 308 N ALA A 23 -10.571 7.577 13.091 1.00 21.43 N ATOM 309 CA ALA A 23 -11.626 6.837 13.763 1.00 24.33 C ATOM 310 C ALA A 23 -11.514 5.355 13.400 1.00 73.34 C ATOM 311 O ALA A 23 -11.484 4.496 14.280 1.00 12.30 O ATOM 312 CB ALA A 23 -12.985 7.429 13.386 1.00 1.13 C ATOM 0 H ALA A 23 -10.894 8.362 12.526 1.00 21.43 H new ATOM 0 HA ALA A 23 -11.524 6.920 14.845 1.00 24.33 H new ATOM 0 HB1 ALA A 23 -13.776 6.874 13.890 1.00 1.13 H new ATOM 0 HB2 ALA A 23 -13.024 8.475 13.692 1.00 1.13 H new ATOM 0 HB3 ALA A 23 -13.125 7.361 12.307 1.00 1.13 H new ATOM 318 N LYS A 24 -11.456 5.100 12.101 1.00 72.23 N ATOM 319 CA LYS A 24 -11.349 3.736 11.610 1.00 41.43 C ATOM 320 C LYS A 24 -10.264 2.999 12.397 1.00 1.31 C ATOM 321 O LYS A 24 -10.384 1.803 12.655 1.00 63.52 O ATOM 322 CB LYS A 24 -11.123 3.728 10.096 1.00 15.24 C ATOM 323 CG LYS A 24 -11.156 2.301 9.545 1.00 41.30 C ATOM 324 CD LYS A 24 -10.806 2.281 8.056 1.00 62.03 C ATOM 325 CE LYS A 24 -12.029 1.923 7.210 1.00 73.32 C ATOM 326 NZ LYS A 24 -12.077 0.465 6.959 1.00 32.11 N ATOM 0 H LYS A 24 -11.481 5.815 11.374 1.00 72.23 H new ATOM 0 HA LYS A 24 -12.283 3.198 11.773 1.00 41.43 H new ATOM 0 HB2 LYS A 24 -11.890 4.328 9.607 1.00 15.24 H new ATOM 0 HB3 LYS A 24 -10.162 4.189 9.866 1.00 15.24 H new ATOM 0 HG2 LYS A 24 -10.452 1.678 10.096 1.00 41.30 H new ATOM 0 HG3 LYS A 24 -12.147 1.872 9.695 1.00 41.30 H new ATOM 0 HD2 LYS A 24 -10.424 3.257 7.755 1.00 62.03 H new ATOM 0 HD3 LYS A 24 -10.010 1.558 7.876 1.00 62.03 H new ATOM 0 HE2 LYS A 24 -12.938 2.240 7.722 1.00 73.32 H new ATOM 0 HE3 LYS A 24 -11.993 2.460 6.262 1.00 73.32 H new ATOM 0 HZ1 LYS A 24 -12.913 0.239 6.383 1.00 32.11 H new ATOM 0 HZ2 LYS A 24 -11.218 0.172 6.452 1.00 32.11 H new ATOM 0 HZ3 LYS A 24 -12.134 -0.042 7.865 1.00 32.11 H new ATOM 339 N ARG A 25 -9.229 3.745 12.757 1.00 34.43 N ATOM 340 CA ARG A 25 -8.124 3.177 13.510 1.00 21.22 C ATOM 341 C ARG A 25 -8.485 3.082 14.994 1.00 52.40 C ATOM 342 O ARG A 25 -8.014 2.189 15.696 1.00 71.34 O ATOM 343 CB ARG A 25 -6.859 4.023 13.353 1.00 23.42 C ATOM 344 CG ARG A 25 -6.465 4.152 11.880 1.00 20.04 C ATOM 345 CD ARG A 25 -5.793 2.873 11.378 1.00 25.32 C ATOM 346 NE ARG A 25 -4.346 2.905 11.691 1.00 34.55 N ATOM 347 CZ ARG A 25 -3.464 1.964 11.292 1.00 75.13 C ATOM 348 NH1 ARG A 25 -3.875 0.907 10.558 1.00 1.52 N ATOM 349 NH2 ARG A 25 -2.195 2.092 11.629 1.00 42.52 N ATOM 0 H ARG A 25 -9.133 4.737 12.541 1.00 34.43 H new ATOM 0 HA ARG A 25 -7.932 2.179 13.115 1.00 21.22 H new ATOM 0 HB2 ARG A 25 -7.025 5.013 13.777 1.00 23.42 H new ATOM 0 HB3 ARG A 25 -6.042 3.569 13.913 1.00 23.42 H new ATOM 0 HG2 ARG A 25 -7.351 4.361 11.280 1.00 20.04 H new ATOM 0 HG3 ARG A 25 -5.788 4.997 11.754 1.00 20.04 H new ATOM 0 HD2 ARG A 25 -6.255 2.003 11.844 1.00 25.32 H new ATOM 0 HD3 ARG A 25 -5.939 2.774 10.302 1.00 25.32 H new ATOM 0 HE ARG A 25 -3.994 3.687 12.243 1.00 34.55 H new ATOM 0 HH11 ARG A 25 -4.858 0.816 10.301 1.00 1.52 H new ATOM 0 HH12 ARG A 25 -3.202 0.200 10.260 1.00 1.52 H new ATOM 0 HH21 ARG A 25 -1.893 2.893 12.183 1.00 42.52 H new ATOM 0 HH22 ARG A 25 -1.516 1.390 11.335 1.00 42.52 H new ATOM 362 N ILE A 26 -9.318 4.017 15.428 1.00 31.10 N ATOM 363 CA ILE A 26 -9.748 4.050 16.816 1.00 40.33 C ATOM 364 C ILE A 26 -10.430 2.726 17.166 1.00 55.54 C ATOM 365 O ILE A 26 -10.008 2.031 18.087 1.00 25.45 O ATOM 366 CB ILE A 26 -10.620 5.280 17.077 1.00 73.11 C ATOM 367 CG1 ILE A 26 -9.808 6.569 16.935 1.00 22.40 C ATOM 368 CG2 ILE A 26 -11.309 5.184 18.440 1.00 74.34 C ATOM 369 CD1 ILE A 26 -9.015 6.860 18.211 1.00 64.15 C ATOM 0 H ILE A 26 -9.706 4.757 14.843 1.00 31.10 H new ATOM 0 HA ILE A 26 -8.889 4.151 17.479 1.00 40.33 H new ATOM 0 HB ILE A 26 -11.404 5.309 16.321 1.00 73.11 H new ATOM 0 HG12 ILE A 26 -9.125 6.482 16.090 1.00 22.40 H new ATOM 0 HG13 ILE A 26 -10.477 7.403 16.720 1.00 22.40 H new ATOM 0 HG21 ILE A 26 -11.922 6.070 18.601 1.00 74.34 H new ATOM 0 HG22 ILE A 26 -11.940 4.296 18.467 1.00 74.34 H new ATOM 0 HG23 ILE A 26 -10.555 5.117 19.225 1.00 74.34 H new ATOM 0 HD11 ILE A 26 -8.447 7.781 18.084 1.00 64.15 H new ATOM 0 HD12 ILE A 26 -9.703 6.971 19.049 1.00 64.15 H new ATOM 0 HD13 ILE A 26 -8.330 6.036 18.410 1.00 64.15 H new ATOM 381 N ALA A 27 -11.475 2.418 16.411 1.00 10.41 N ATOM 382 CA ALA A 27 -12.220 1.190 16.630 1.00 53.40 C ATOM 383 C ALA A 27 -11.245 0.015 16.712 1.00 24.40 C ATOM 384 O ALA A 27 -11.281 -0.761 17.666 1.00 63.11 O ATOM 385 CB ALA A 27 -13.253 1.014 15.515 1.00 11.20 C ATOM 0 H ALA A 27 -11.823 2.998 15.647 1.00 10.41 H new ATOM 0 HA ALA A 27 -12.763 1.234 17.574 1.00 53.40 H new ATOM 0 HB1 ALA A 27 -13.812 0.093 15.679 1.00 11.20 H new ATOM 0 HB2 ALA A 27 -13.940 1.861 15.518 1.00 11.20 H new ATOM 0 HB3 ALA A 27 -12.744 0.963 14.552 1.00 11.20 H new ATOM 391 N GLU A 28 -10.396 -0.080 15.699 1.00 23.23 N ATOM 392 CA GLU A 28 -9.412 -1.148 15.645 1.00 60.31 C ATOM 393 C GLU A 28 -8.671 -1.256 16.979 1.00 0.12 C ATOM 394 O GLU A 28 -8.752 -2.279 17.657 1.00 3.03 O ATOM 395 CB GLU A 28 -8.432 -0.933 14.490 1.00 74.14 C ATOM 396 CG GLU A 28 -9.128 -1.117 13.139 1.00 20.43 C ATOM 397 CD GLU A 28 -8.344 -2.081 12.246 1.00 52.12 C ATOM 398 OE1 GLU A 28 -7.113 -2.170 12.361 1.00 62.42 O ATOM 399 OE2 GLU A 28 -9.060 -2.753 11.409 1.00 40.21 O ATOM 0 H GLU A 28 -10.369 0.565 14.909 1.00 23.23 H new ATOM 0 HA GLU A 28 -9.935 -2.087 15.465 1.00 60.31 H new ATOM 0 HB2 GLU A 28 -8.007 0.069 14.551 1.00 74.14 H new ATOM 0 HB3 GLU A 28 -7.604 -1.636 14.575 1.00 74.14 H new ATOM 0 HG2 GLU A 28 -10.137 -1.499 13.295 1.00 20.43 H new ATOM 0 HG3 GLU A 28 -9.225 -0.152 12.641 1.00 20.43 H new ATOM 407 N ALA A 29 -7.966 -0.186 17.316 1.00 62.00 N ATOM 408 CA ALA A 29 -7.211 -0.147 18.557 1.00 31.40 C ATOM 409 C ALA A 29 -8.069 -0.717 19.689 1.00 51.24 C ATOM 410 O ALA A 29 -7.717 -1.731 20.290 1.00 42.53 O ATOM 411 CB ALA A 29 -6.758 1.287 18.834 1.00 4.25 C ATOM 0 H ALA A 29 -7.902 0.661 16.751 1.00 62.00 H new ATOM 0 HA ALA A 29 -6.315 -0.763 18.481 1.00 31.40 H new ATOM 0 HB1 ALA A 29 -6.192 1.316 19.765 1.00 4.25 H new ATOM 0 HB2 ALA A 29 -6.128 1.634 18.015 1.00 4.25 H new ATOM 0 HB3 ALA A 29 -7.631 1.934 18.920 1.00 4.25 H new ATOM 417 N MET A 30 -9.179 -0.040 19.945 1.00 42.02 N ATOM 418 CA MET A 30 -10.090 -0.466 20.994 1.00 41.24 C ATOM 419 C MET A 30 -10.260 -1.986 20.988 1.00 72.30 C ATOM 420 O MET A 30 -10.030 -2.644 22.002 1.00 71.14 O ATOM 421 CB MET A 30 -11.451 0.201 20.789 1.00 15.42 C ATOM 422 CG MET A 30 -11.361 1.712 21.015 1.00 32.01 C ATOM 423 SD MET A 30 -12.301 2.170 22.461 1.00 14.25 S ATOM 424 CE MET A 30 -11.003 2.177 23.686 1.00 2.00 C ATOM 0 H MET A 30 -9.468 0.800 19.444 1.00 42.02 H new ATOM 0 HA MET A 30 -9.671 -0.170 21.956 1.00 41.24 H new ATOM 0 HB2 MET A 30 -11.809 0.001 19.779 1.00 15.42 H new ATOM 0 HB3 MET A 30 -12.179 -0.230 21.476 1.00 15.42 H new ATOM 0 HG2 MET A 30 -10.319 2.008 21.140 1.00 32.01 H new ATOM 0 HG3 MET A 30 -11.741 2.242 20.141 1.00 32.01 H new ATOM 0 HE1 MET A 30 -11.420 2.446 24.657 1.00 2.00 H new ATOM 0 HE2 MET A 30 -10.554 1.186 23.746 1.00 2.00 H new ATOM 0 HE3 MET A 30 -10.241 2.904 23.405 1.00 2.00 H new